3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine

C40H43ClN2 — CID 142466948

IUPAC3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C40H43ClN2/c1-28-12-20-32(21-13-28)42(33-22-14-29(2)15-23-33)36-10-9-11-37(38(36)41)43(34-24-16-30(17-25-34)39(3,4)5)35-26-18-31(19-27-35)40(6,7)8/h9-27H,1-8H3
InChIKeyNVXIFYWCIZKLQE-UHFFFAOYSA-N
MW587.25 g/mol
LogP12.49
Rot. Bonds6

About 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine

3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine (PubChem CID 142466948) has the molecular formula C40H43ClN2 and a molecular weight of 587.25 g/mol. Its IUPAC name is 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
PubChem CID142466948
Molecular FormulaC40H43ClN2
Molecular Weight587.25 g/mol
Exact Mass586.31
IUPAC Name3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C40H43ClN2/c1-28-12-20-32(21-13-28)42(33-22-14-29(2)15-23-33)36-10-9-11-37(38(36)41)43(34-24-16-30(17-25-34)39(3,4)5)35-26-18-31(19-27-35)40(6,7)8/h9-27H,1-8H3
InChIKeyNVXIFYWCIZKLQE-UHFFFAOYSA-N
XLogP12.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.25
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 134368456
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid
CID 171740661
N-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]-4-methylaniline
CID 134425789
3-N-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-3-N-(3-tert-butylphenyl)-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 162423473
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
1-N,1-N,3-N,3-N-tetrakis(4-tert-butylphenyl)-2-chloro-5-fluorobenzene-1,3-diamine
CID 176826203
1-N,3-N,5-N-tris(4-tert-butylphenyl)-1-N,3-N,5-N-tris(4-methylphenyl)benzene-1,3,5-triamine
CID 22900171
3-N-(4-tert-butylphenyl)-3-N-(2,3-dichloro-5-methylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 169041454
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
CID 150854821
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine (CID 142466948) is 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2Cl)cc1.
What is the InChIKey of 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine?
The InChIKey is NVXIFYWCIZKLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43ClN2/c1-28-12-20-32(21-13-28)42(33-22-14-29(2)15-23-33)36-10-9-11-37(38(36)41)43(34-24-16-30(17-25-34)39(3,4)5)35-26-18-31(19-27-35)40(6,7)8/h9-27H,1-8H3.
What are the key properties of 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine?
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine has a molecular weight of 587.25 g/mol, XLogP of 12.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 142466948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).